Coarse nonlinear dynamics and metastability of filling-emptying transitions: Water in carbon nanotubes

Publication Year
2005

Type

Journal Article
Abstract

Using a coarse-grained molecular dynamics ( CMD) approach we study the apparent nonlinear dynamics of water molecules filling or emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise to tubes that are empty, water-filled, or fluctuate between these two long-lived metastable states. The corresponding coarse-grained free-energy surfaces and their hysteretic parameter dependence are explored by linking MD to continuum fixed point and bifurcation algorithms. The results are validated through equilibrium MD simulations.

Journal
Physical Review Letters
Volume
95
Issue
13
Pages
130603
Date Published
09/2005
ISBN
0031-9007
Short Title
Phys. Rev. Lett.